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Details of Grant 

EPSRC Reference: GR/H67935/01
Title: FIRST-PRINCIPLES STUDY OF STRUCTURE AND ELECTRICAL PROPERTIES OF LIQUID SEMICONDUCTORS
Principal Investigator: Gillan, Professor M
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Physics
Organisation: Keele University
Scheme: Standard Research (Pre-FEC)
Starts: 01 June 1993 Ends: 31 May 1996 Value (£): 88,865
EPSRC Research Topic Classifications:
Condensed Matter Physics
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:  
Summary on Grant Application Form
The aim of the project is to use new methods of first-principles simulation to shed light on the relations between structure and electrical properties of liquid semiconductors - specifically tellurium and its alloys. Mott's classification of conduction mechanisms according to the ratio of mean free path to interatomic spacing and the extended or localised nature of the states provides an overall framework for understanding, but many obscurities remain, in spite of very extensive experimental measurements of liquid structure factors, conductivity, thermopower, magnetic susceptibility etc. Recently developed first principles (Car-Parrinello) simulation offers the possibility for the first time of making fully realistic simulations of liquid semiconductor alloys, and calculating both structural and electronic properties in a unified way. The proposal is to use these methods to investigate in detail a particularly important class of semiconducting liquids: tellurium and its alloys with In and alkali metals. The work will give information about the variation with alloy composition of the three- dimensional liquid structure, the electronic density of states and the spatial character of the electronic wavefunctions, which cannot be obtained directly from experiment. This new information will allow current theories to be tested in unprecedented detail.
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Organisation Website: http://www.keele.ac.uk